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BACHEM-ZINC02556758

 MMsINC code: MMs00483764
Type: Neutral
Formula: C13H18N2O5S
SMILES:   S(NC(C(O)=O)COC(C)(C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H18N2O5S/c1-13(2,3)20-8-9(12(16)17)14-21-11-7-5-4-6-10(11)15(18)19/h4-7,9,14H,8H2,1-3H3,(H,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=101.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.362 g/mol  logS: -4.01391  SlogP: 2.4598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121301  Sterimol/B1: 2.34859  Sterimol/B2: 3.36329  Sterimol/B3: 4.22888
  Sterimol/B4: 7.50586  Sterimol/L: 14.3454 
 
 Surface and Volume Properties
  Accessible surface: 544.922  Positive charged surface: 301.449  Negative charged surface: 243.472  Volume: 279.875
  Hydrophobic surface: 346.049  Hydrophilic surface: 198.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00483765
BACHEM-ZINC02556758